Dataset
OMat24_train_aimd_from_PBE_3000_nvt
Species content of dataset
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Name :
OMat24_train_aimd_from_PBE_3000_nvt
Extended ID :
ColabFit ID :
Files :
Description :
The aimd-from-PBE-3000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in sub-datasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi
DOI :
10.60732/105da475
https://commons.datacite.org/doi.org/10.60732/105da475
https://doi.datacite.org/dois/10.60732%2F105da475
https://doi.org/10.60732/105da475
Cite as: Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. "OMat24 train aimd from PBE 3000 nvt." ColabFit, 2025. https://doi.org/10.60732/105da475.
For other citation formats, see the DataCite Fabrica page for this dataset.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
7,839,846
Num. Atoms :
530,963,613
Downloads :
129
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.02%)
Ag (1.92%)
Al (1.98%)
As (1.67%)
Au (2.08%)
B (0.82%)
Ba (1.3%)
Be (1.17%)
Bi (1.25%)
Br (1.97%)
C (0.83%)
Ca (1.34%)
Cd (1.99%)
Ce (0.1%)
Cl (2.0%)
Co (0.59%)
Cr (0.47%)
Cs (0.89%)
Cu (1.25%)
Dy (1.03%)
Er (0.92%)
Eu (0.01%)
F (1.25%)
Fe (0.44%)
Ga (1.59%)
Gd (0.02%)
Ge (1.09%)
H (1.3%)
He (0.0%)
Hf (0.67%)
Hg (2.02%)
Ho (0.94%)
I (1.49%)
In (1.9%)
Ir (1.16%)
K (1.34%)
La (1.39%)
Li (2.31%)
Lu (0.16%)
Mg (2.11%)
Mn (0.56%)
Mo (0.64%)
N (1.39%)
Na (1.37%)
Nb (0.48%)
Nd (1.15%)
Ni (0.92%)
Np (0.07%)
O (3.37%)
Os (0.66%)
P (1.78%)
Pa (0.25%)
Pb (1.53%)
Pd (2.09%)
Pm (1.3%)
Pr (1.19%)
Pt (1.8%)
Pu (0.1%)
Rb (1.05%)
Re (0.5%)
Rh (1.24%)
Ru (0.79%)
S (2.25%)
Sb (1.82%)
Sc (1.22%)
Se (2.72%)
Si (1.7%)
Sm (1.14%)
Sn (1.34%)
Sr (1.21%)
Ta (0.8%)
Tb (1.1%)
Tc (0.68%)
Te (2.41%)
Th (0.57%)
Ti (0.58%)
Tl (2.01%)
Tm (1.04%)
U (0.09%)
V (0.39%)
W (0.62%)
Xe (0.0%)
Y (1.42%)
Yb (0.01%)
Zn (1.83%)
Zr (1.02%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OMat24_train_aimd_from_PBE_3000_nvt
Extended ID: OMat24_train_aimd_from_PBE_3000_nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_fi9ozets1s5f_0
Description: The aimd-from-PBE-3000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in sub-datasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.
Authors:
Luis Barroso-Luque
Muhammed Shuaibi
Xiang Fu
Brandon M. Wood
Misko Dzamba
Meng Gao
Ammar Rizvi
C. Lawrence Zitnick
Zachary W. Ulissi
DOI: 10.60732/105da475
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.02%)
Ag (1.92%)
Al (1.98%)
As (1.67%)
Au (2.08%)
B (0.82%)
Ba (1.3%)
Be (1.17%)
Bi (1.25%)
Br (1.97%)
C (0.83%)
Ca (1.34%)
Cd (1.99%)
Ce (0.1%)
Cl (2.0%)
Co (0.59%)
Cr (0.47%)
Cs (0.89%)
Cu (1.25%)
Dy (1.03%)
Er (0.92%)
Eu (0.01%)
F (1.25%)
Fe (0.44%)
Ga (1.59%)
Gd (0.02%)
Ge (1.09%)
H (1.3%)
He (0.0%)
Hf (0.67%)
Hg (2.02%)
Ho (0.94%)
I (1.49%)
In (1.9%)
Ir (1.16%)
K (1.34%)
La (1.39%)
Li (2.31%)
Lu (0.16%)
Mg (2.11%)
Mn (0.56%)
Mo (0.64%)
N (1.39%)
Na (1.37%)
Nb (0.48%)
Nd (1.15%)
Ni (0.92%)
Np (0.07%)
O (3.37%)
Os (0.66%)
P (1.78%)
Pa (0.25%)
Pb (1.53%)
Pd (2.09%)
Pm (1.3%)
Pr (1.19%)
Pt (1.8%)
Pu (0.1%)
Rb (1.05%)
Re (0.5%)
Rh (1.24%)
Ru (0.79%)
S (2.25%)
Sb (1.82%)
Sc (1.22%)
Se (2.72%)
Si (1.7%)
Sm (1.14%)
Sn (1.34%)
Sr (1.21%)
Ta (0.8%)
Tb (1.1%)
Tc (0.68%)
Te (2.41%)
Th (0.57%)
Ti (0.58%)
Tl (2.01%)
Tm (1.04%)
U (0.09%)
V (0.39%)
W (0.62%)
Xe (0.0%)
Y (1.42%)
Yb (0.01%)
Zn (1.83%)
Zr (1.02%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 7,839,846
Number of Atoms: 530,963,613
Publication Link: https://doi.org/10.48550/arXiv.2410.12771
Data Source Link: https://fair-chem.github.io/inorganic_materials/datasets/omat24.html
Other Links:
https://doi.org/10.1002/adma.202210788
https://huggingface.co/datasets/fairchem/OMAT24
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